GENERAL INFO

Title: 000282862
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180635
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H14NO3P
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -895.963126624 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6620 0.1230 -3.4070 5.0033

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5712 -70.4640 -85.2204 0.1208 -10.2932 1.4007

JOB |

Energies

Energy Value Units
SCF Done: -895.963125314 Eh
Zero-point correction 0.208896 Eh
Thermal correction to Energy 0.223334 Eh
Thermal correction to Enthalpy 0.224278 Eh
Thermal correction to Gibbs Free Energy 0.165586 Eh
Sum of electronic and zero-point Energies -895.754229 Eh
Sum of electronic and thermal Energies -895.739792 Eh
Sum of electronic and thermal Enthalpies -895.738847 Eh
Sum of electronic and thermal Free Energies -895.797539 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6299 0.1699 -3.4392 5.0033

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5463 -70.4595 -85.3042 0.0925 -9.7752 1.4283

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